MD-pipe: A Strong Scaling Enhanced Pipeline Architecture for Ab Initio Accuracy Molecular Dynamics
Ning Kang, Guojun Yuan, Zihan Yan, Beining Zhang, Boyang Li, Zeyu Li, Shuo Wang, Guanglei Chen, Jiayi Rao, Zhan Wang, Weile Jia, Ninghui Sun, Guangming Tan
2025Year
2Citations
Abstract
Molecular Dynamics (MD) simulations with first-principles accuracy are widely applied in various fields, including materials science and molecular pharmacology.Current research focus on reducing the solution time of ab initio molecular dynamics (AIMD) from both
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